5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate

C21H40O4 — CID 102149121

IUPAC5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate
SMILESCC(C)C(OC(=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H40O4/c1-13(2)16(12-17(22)25-20(7,8)9)21(10,11)19(23)24-18(14(3)4)15(5)6/h13-16,18H,12H2,1-11H3/t16-/m0/s1
InChIKeyVERUONHHFOPFOE-INIZCTEOSA-N
MW356.55 g/mol
LogP5.24
Rot. Bonds8

About 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate

5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate (PubChem CID 102149121) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate
PubChem CID102149121
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate
SMILESCC(C)C(OC(=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H40O4/c1-13(2)16(12-17(22)25-20(7,8)9)21(10,11)19(23)24-18(14(3)4)15(5)6/h13-16,18H,12H2,1-11H3/t16-/m0/s1
InChIKeyVERUONHHFOPFOE-INIZCTEOSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate with MolForge

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Related Compounds

tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
2,4-dimethylpentan-3-yl 2-hydroxy-2-methylpropanoate
CID 166505180
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
CID 10944663
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl 3,3-diaminopropanoate
CID 57031897
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957300
tert-butyl 3-propanoyloxypentanoate
CID 19889267
(2R)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 122670613
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate (CID 102149121) is 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate is CC(C)C(OC(=O)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate?
The InChIKey is VERUONHHFOPFOE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H40O4/c1-13(2)16(12-17(22)25-20(7,8)9)21(10,11)19(23)24-18(14(3)4)15(5)6/h13-16,18H,12H2,1-11H3/t16-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate?
5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate is sourced from PubChem (CID 102149121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).